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Sn3Os

Alexandria ALEX

Alex-ID: agm003296830 · Space group: Cmcm (#63)

Basic Information

Formula
Sn3Os
Alex-ID
agm003296830
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
174.90
ų
Cell a
4.2292
Å
Cell b
5.1916
Å
Cell c
8.7221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3Os
Sn
6.00 · 75.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
0.1234
eV/atom
Corrected total energy
-45.4894
eV
Raw total energy
-45.4894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
2.9784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_24_spg63

Decomposition

Os Sn

Computed at

2022-01-17 10:20:06.352753

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003296830).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003296830
data_agm003296830
_cell_length_a     4.22919
_cell_length_b     5.19161
_cell_length_c     8.72214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.03594
_cell_volume       174.90044
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sn1 Sn 0.42476 0.84952 0.75000 1.00000
  Sn2 Sn 0.57524 0.15048 0.25000 1.00000
  Sn3 Sn 0.14312 0.28624 0.94801 1.00000
  Sn4 Sn 0.85688 0.71376 0.05199 1.00000
  Sn5 Sn 0.85688 0.71376 0.44801 1.00000
  Sn6 Sn 0.14312 0.28624 0.55199 1.00000
  Os1 Os 0.72130 0.44260 0.75000 1.00000
  Os2 Os 0.27870 0.55740 0.25000 1.00000
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